Navigation

HEAS Data Platform · Materials Science Database

Mn2P4PbO14

Alexandria ALEX

Alex-ID: agm020018538 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mn2P4PbO14
Alex-ID
agm020018538
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.65
ų
Cell a
4.8611
Å
Cell b
7.2423
Å
Cell c
8.1601
Å
α angle
86.34
°
β angle
85.06
°
γ angle
71.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2P4PbO14
Mn
2.00 · 9.5%
P
4.00 · 19.0%
Pb
1.00 · 4.8%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4771
eV/atom
Corrected total energy
-165.1209
eV
Raw total energy
-151.9272
eV

Electronic Structure

Indirect band gap
0.9517
eV
Direct band gap
1.0726
eV
DOS at Fermi level
-0.0140
Total magnetisation
7.9989
μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

Mn2P4PbO14

Computed at

2024-12-05 16:25:46

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020018538).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm020018538
data_agm020018538
_cell_length_a     4.86111
_cell_length_b     7.24227
_cell_length_c     8.16011
_cell_angle_alpha  86.34106
_cell_angle_beta   85.06306
_cell_angle_gamma  71.77542
_cell_volume       271.65078
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  P1 P 0.39834 0.22126 0.70838 1.00000
  P2 P 0.60166 0.77874 0.29162 1.00000
  P3 P 0.98144 0.61704 0.75518 1.00000
  P4 P 0.01856 0.38296 0.24482 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50413 0.22545 0.88097 1.00000
  O2 O 0.49587 0.77455 0.11903 1.00000
  O3 O 0.19884 0.09384 0.71264 1.00000
  O4 O 0.80116 0.90616 0.28736 1.00000
  O5 O 0.63468 0.18296 0.56771 1.00000
  O6 O 0.29397 0.43860 0.19659 1.00000
  O7 O 0.70603 0.56140 0.80341 1.00000
  O8 O 0.87196 0.35144 0.09090 1.00000
  O9 O 0.12804 0.64856 0.90910 1.00000
  O10 O 0.09412 0.19885 0.35276 1.00000
  O11 O 0.90588 0.80115 0.64724 1.00000
  O12 O 0.79219 0.55533 0.34318 1.00000
  O13 O 0.20781 0.44467 0.65682 1.00000
  O14 O 0.36532 0.81704 0.43229 1.00000
Get direct link